ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate

C17H20N4O4 — CID 108817107

IUPACethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc(O)c2)CC1
InChIInChI=1S/C17H20N4O4/c1-2-25-17(24)21-8-6-20(7-9-21)12-13(11-18)16(23)19-14-4-3-5-15(22)10-14/h3-5,10,12,22H,2,6-9H2,1H3,(H,19,23)/b13-12-
InChIKeyGJISIULXSQSPNR-SEYXRHQNSA-N
MW344.37 g/mol
LogP1.51
Rot. Bonds4

About ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate

ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108817107) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108817107
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc(O)c2)CC1
InChIInChI=1S/C17H20N4O4/c1-2-25-17(24)21-8-6-20(7-9-21)12-13(11-18)16(23)19-14-4-3-5-15(22)10-14/h3-5,10,12,22H,2,6-9H2,1H3,(H,19,23)/b13-12-
InChIKeyGJISIULXSQSPNR-SEYXRHQNSA-N
XLogP1.51
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904
ethyl 4-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817479
ethyl 4-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856531
ethyl 4-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108859140
methyl 4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108827598
ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825682
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
ethyl 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108823948
ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 22695890
(Z)-N-(3-chlorophenyl)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 47086147
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
methyl 4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperazine-1-carboxylate
CID 108851371

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108817107) is ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc(O)c2)CC1.
What is the InChIKey of ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is GJISIULXSQSPNR-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-2-25-17(24)21-8-6-20(7-9-21)12-13(11-18)16(23)19-14-4-3-5-15(22)10-14/h3-5,10,12,22H,2,6-9H2,1H3,(H,19,23)/b13-12-.
What are the key properties of ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108817107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).